1-[2-(morpholin-4-yl)ethyl]-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 567717
• 分子式: C22H35N5O3
• 平均质量: 417.545
• 单一同位素质量: 417.27399001
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCn2nccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H35N5O3/c28-21-3-2-20(18-26(21)13-12-24-14-16-30-17-15-24)22(29)25-9-4-19(5-10-25)6-11-27-8-1-7-23-27/h1,7-8,19-20H,2-6,9-18H2
• InChIKey: VRGQMMVQYYZEDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-[2-(4-morpholinyl)ethyl]-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.90719265
• LogD (pH = 7.4): -0.06185035
• Log P: -0.027200788
• 摩尔折射率: 126.4711 cm^3
• 极化性: 44.521618 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -0.44
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7